4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid

C15H22N2O4S — CID 108883076

IUPAC4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-22-11-8-13(14(18)19)17-15(20)16-9-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyYCJPZVNZFDMPSO-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.96
Rot. Bonds10

About 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid (PubChem CID 108883076) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
PubChem CID108883076
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-22-11-8-13(14(18)19)17-15(20)16-9-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyYCJPZVNZFDMPSO-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108881985
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108879043
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
CID 71459519
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid (CID 108883076) is 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NCCCOc1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid?
The InChIKey is YCJPZVNZFDMPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22-11-8-13(14(18)19)17-15(20)16-9-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 108883076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).